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Monolayer maetal coverage of fullerenes: the optical response

Authors: J.M. Pacheco, F. Alasia, H.E. Roman and R.A. Broglia

Ref.: Zeitschrift fur Physik D 37, 277-280 (1996)

Abstract: A first-principles investigation of the photo-absorption cross section of the specially stable cluster Li 12 C 60 is carried out, including the icosahedral symmetry of the cluster and treating the ions via ab initio pseudopotentials. The role of the coating metal is assessed by computing the same quantity for the fullerene "seed". It is found that the main absorption features are determined by the carbon molecule, both at low and high excitation energies, in spite of a reduction of 60% for the ionization threshold of Li 12 C 60 as compared to C 60. Nonetheless the lithium coating is responsible for small yet clearly observable effects throughout the spectrum, in particular for a more structured and broad strength distribution at excitation energies below the ionization threshold of C 60, and a double peak structure in the Mie resonance at sim 20 eV.